Excited states of phenyl carbonyl compounds

Abstract

In an attempt to clarify the origin of the dual phosphorescence in phenyl alkyl ketones, we have made some calculation (within the C.I.P.S.I. method in an excitonic scheme) to elucidate the conformation of both ground states and excited states of propiophenone. Our calculations have shown the presence of two stable isomers in the ground state, first n → π* state, and first π → π* singlet and triplet states. So our work suggests that the origin of the dual phosphorescence of propiophenone could be related to the conformational change of the molecule in the n → π* state, because the most stable conformations in the n → π* state and in the ground state are different.